N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide

C29H32N6O3 — CID 23740446

IUPACN-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)c2ccccc2)CC1)c1cccnc1
InChIInChI=1S/C29H32N6O3/c36-27(24-8-4-11-31-21-24)32-25-20-23(29(38)35-16-12-30-13-17-35)9-10-26(25)33-14-5-15-34(19-18-33)28(37)22-6-2-1-3-7-22/h1-4,6-11,20-21,30H,5,12-19H2,(H,32,36)
InChIKeyIJXZIHOAHOYVAR-UHFFFAOYSA-N
MW512.61 g/mol
LogP2.73
Rot. Bonds5

About N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide

N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide (PubChem CID 23740446) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
PubChem CID23740446
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)c2ccccc2)CC1)c1cccnc1
InChIInChI=1S/C29H32N6O3/c36-27(24-8-4-11-31-21-24)32-25-20-23(29(38)35-16-12-30-13-17-35)9-10-26(25)33-14-5-15-34(19-18-33)28(37)22-6-2-1-3-7-22/h1-4,6-11,20-21,30H,5,12-19H2,(H,32,36)
InChIKeyIJXZIHOAHOYVAR-UHFFFAOYSA-N
XLogP2.73
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23826531
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23903176
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
CID 23963893
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 23961676
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide
CID 23731943
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23884204
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 23995738
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide (CID 23740446) is N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide is O=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)c2ccccc2)CC1)c1cccnc1.
What is the InChIKey of N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The InChIKey is IJXZIHOAHOYVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c36-27(24-8-4-11-31-21-24)32-25-20-23(29(38)35-16-12-30-13-17-35)9-10-26(25)33-14-5-15-34(19-18-33)28(37)22-6-2-1-3-7-22/h1-4,6-11,20-21,30H,5,12-19H2,(H,32,36).
What are the key properties of N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23740446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).